Understanding the magnetism-ductility trade-off in FeCoMn alloys: The role of the BCC-B2 transition and Mn occupancies.

[Display omitted] • The coupling effect of the BCC-B2 transition and Mn occupancies has been studied. • The BCC-B2 transition intensified the magnetic interaction between Fe and Mn atoms. • The increased covalent bonding component and Peierls stress enhanced the brittleness. • VEC, spin polarization, and Mn content correlate with the contradictory relationship. The magnetism-ductility contradictory relationship presents a significant challenge in the development of magnetic alloys. The impact of the BCC-B2 transition, along with Mn site occupancy, on magnetism and ductility have been investigated by using first-principles calculations. The calculations involved the evaluation of magnetic moments, density of states (DOS), phase stability and ductility of FeCoMn alloys. The results of binary alloys confirm the enhancement of magnetism due to the BCC-B2 transition. Furthermore, the ordering phase transition can strengthen the magnetic interaction between Fe and Mn atoms, which is associated with minimal variations in the density of states of Fe and Mn in the B2 structure. Regarding the ductility of FeCoMn alloys, two factors contribute to increased brittleness. Firstly, the increased covalent component in bonding, as a result of the strong hybridization between different elements, leads to an increased brittleness. Secondly, the increased Peierls stress provides a larger resistance to dislocation motion, which also contributes to the increased brittleness. Finally, the Pearson correlation coefficients and data analysis indicate that VEC, spin polarizations and Mn content provide major contributions to the contradictory relationship between magnetism and ductility. [ABSTRACT FROM AUTHOR]